(1S,5R)-3-[(5-chlorothiophen-2-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 552210
• 分子式: C15H23ClN2OS
• 平均质量: 314.87392
• 单一同位素质量: 314.12196205
• SMILES: N1(C[C@@H]2N(C[C@H](C1)CC2)CCOC)Cc1sc(cc1)Cl
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(s1)Cl
• InChI: InChI=1S/C15H23ClN2OS/c1-19-7-6-18-9-12-2-3-13(18)10-17(8-12)11-14-4-5-15(16)20-14/h4-5,12-13H,2-3,6-11H2,1H3/t12-,13+/m0/s1
• InChIKey: AUGPORZYKCPYCM-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(5-chlorothiophen-2-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(5-chlorothiophen-2-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(5-chloro-2-thienyl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.19538723
• LogD (pH = 7.4): 1.5195215
• Log P: 2.967795
• 摩尔折射率: 84.3703 cm^3
• 极化性: 33.45243 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.15
• LOG S: -2.32
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 5